REMARK Name = BDB053031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TRP A 3 5.915 -0.167 3.869 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TRP A 3 5.096 -0.084 5.171 0.00 0.00 +0.234 C ATOM 3 N UNK A 4 3.739 0.092 5.112 0.00 0.00 -0.302 N ATOM 4 H UNK A 4 3.499 0.443 6.034 0.00 0.00 +0.150 HD ATOM 5 O TRP A 3 5.629 0.074 6.272 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C UNK A 4 2.799 -0.969 4.745 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C UNK A 4 2.757 -1.401 3.260 0.00 0.00 +0.234 C ATOM 8 N ARG A 5 2.225 -2.669 3.044 0.00 0.00 -0.302 N ATOM 9 H ARG A 5 1.589 -3.007 3.759 0.00 0.00 +0.150 HD ATOM 10 O UNK A 4 3.148 -0.712 2.322 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA ARG A 5 1.877 -3.024 1.671 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C ARG A 5 0.801 -4.122 1.704 0.00 0.00 +0.234 C ATOM 13 N LEU A 6 1.208 -5.437 1.804 0.00 0.00 -0.302 N ATOM 14 H LEU A 6 2.151 -5.488 2.168 0.00 0.00 +0.150 HD ATOM 15 O ARG A 5 -0.392 -3.838 1.819 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA LEU A 6 1.063 -6.311 0.612 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LEU A 6 -0.366 -6.676 0.083 0.00 0.00 +0.234 C ATOM 18 N ARG A 7 -1.362 -5.754 0.327 0.00 0.00 -0.302 N ATOM 19 H ARG A 7 -1.134 -5.018 0.997 0.00 0.00 +0.150 HD ATOM 20 O LEU A 6 -0.551 -7.596 -0.715 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA ARG A 7 -2.166 -5.286 -0.800 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C ARG A 7 -1.240 -4.374 -1.659 0.00 0.00 +0.234 C ATOM 23 N UNK A 8 -1.710 -4.058 -2.914 0.00 0.00 -0.301 N ATOM 24 H UNK A 8 -2.714 -4.070 -3.066 0.00 0.00 +0.150 HD ATOM 25 O ARG A 7 -0.126 -4.004 -1.282 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C UNK A 8 -0.918 -3.185 -3.805 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 C UNK A 8 -1.784 -2.813 -5.022 0.00 0.00 +0.233 C ATOM 28 O UNK A 8 -1.617 -1.812 -5.712 0.00 0.00 -0.274 OA ATOM 29 N UNK A 8 -2.720 -3.746 -5.396 0.00 0.00 -0.328 N ATOM 30 H UNK A 8 -2.513 -4.722 -5.213 0.00 0.00 +0.145 HD ATOM 31 H UNK A 8 -3.157 -3.554 -6.291 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C UNK A 8 0.359 -3.886 -4.308 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 O UNK A 8 1.422 -2.954 -4.542 0.00 0.00 -0.393 OA ATOM 34 H UNK A 8 2.153 -3.490 -4.922 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 CB ARG A 7 -3.402 -4.516 -0.323 0.00 0.00 +0.033 C BRANCH 35 36 ATOM 36 CG ARG A 7 -4.364 -5.409 0.472 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 CD ARG A 7 -5.669 -4.703 0.851 0.00 0.00 +0.115 C BRANCH 37 38 ATOM 38 NE ARG A 7 -5.458 -3.609 1.780 0.00 0.00 -0.356 N ATOM 39 HE ARG A 7 -5.036 -2.787 1.353 0.00 0.00 +0.162 HD BRANCH 38 40 ATOM 40 CZ ARG A 7 -4.998 -3.740 3.040 0.00 0.00 +0.188 C ATOM 41 NH1 ARG A 7 -4.223 -2.845 3.536 0.00 0.00 -0.269 NA ATOM 42 HH1 ARG A 7 -3.953 -3.110 4.483 0.00 0.00 +0.190 HD BRANCH 40 43 ATOM 43 NH2 ARG A 7 -5.410 -4.826 3.717 0.00 0.00 -0.370 N ATOM 44 HH21 ARG A 7 -6.378 -5.060 3.524 0.00 0.00 +0.159 HD ATOM 45 HH22 ARG A 7 -5.243 -4.790 4.715 0.00 0.00 +0.159 HD ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 46 ATOM 46 CB LEU A 6 1.897 -7.595 0.838 0.00 0.00 +0.034 C BRANCH 46 47 ATOM 47 CG LEU A 6 2.454 -8.283 -0.430 0.00 0.00 -0.015 C ATOM 48 CD2 LEU A 6 3.344 -7.361 -1.268 0.00 0.00 +0.007 C ATOM 49 CD1 LEU A 6 3.252 -9.527 -0.023 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 16 46 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 50 ATOM 50 CB ARG A 5 3.104 -3.337 0.787 0.00 0.00 +0.033 C BRANCH 50 51 ATOM 51 CG ARG A 5 2.965 -2.614 -0.553 0.00 0.00 +0.023 C BRANCH 51 52 ATOM 52 CD ARG A 5 4.005 -3.023 -1.586 0.00 0.00 +0.115 C BRANCH 52 53 ATOM 53 NE ARG A 5 3.782 -2.237 -2.793 0.00 0.00 -0.356 N ATOM 54 HE ARG A 5 2.788 -2.191 -3.031 0.00 0.00 +0.162 HD BRANCH 53 55 ATOM 55 CZ ARG A 5 4.559 -2.330 -3.896 0.00 0.00 +0.188 C ATOM 56 NH1 ARG A 5 4.119 -2.110 -5.082 0.00 0.00 -0.269 NA ATOM 57 HH1 ARG A 5 3.136 -1.817 -5.024 0.00 0.00 +0.190 HD BRANCH 55 58 ATOM 58 NH2 ARG A 5 5.844 -2.685 -3.710 0.00 0.00 -0.370 N ATOM 59 HH21 ARG A 5 6.299 -2.112 -3.012 0.00 0.00 +0.159 HD ATOM 60 HH22 ARG A 5 6.341 -2.600 -4.594 0.00 0.00 +0.159 HD ENDBRANCH 55 58 ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 11 50 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 61 ATOM 61 C UNK A 4 1.366 -0.633 5.226 0.00 0.00 +0.032 C BRANCH 61 62 ATOM 62 C UNK A 4 0.778 0.712 4.757 0.00 0.00 +0.004 C BRANCH 62 63 ATOM 63 C UNK A 4 1.158 1.884 5.670 0.00 0.00 +0.019 C BRANCH 63 64 ATOM 64 C UNK A 4 0.384 3.164 5.363 0.00 0.00 +0.104 C BRANCH 64 65 ATOM 65 N UNK A 4 1.085 4.044 4.456 0.00 0.00 -0.309 N ATOM 66 H UNK A 4 1.546 3.647 3.636 0.00 0.00 +0.149 HD ATOM 67 C UNK A 4 0.680 5.371 4.357 0.00 0.00 +0.285 C ATOM 68 O UNK A 4 -0.114 5.875 5.151 0.00 0.00 -0.267 OA BRANCH 67 69 ATOM 69 C UNK A 4 1.213 6.112 3.209 0.00 0.00 +0.259 A ATOM 70 N UNK A 4 2.183 5.668 2.386 0.00 0.00 -0.121 NA ATOM 71 N UNK A 4 2.177 6.639 1.439 0.00 0.00 -0.130 N ATOM 72 N UNK A 4 1.298 7.638 1.675 0.00 0.00 -0.041 NA ATOM 73 N UNK A 4 0.695 7.320 2.809 0.00 0.00 -0.103 NA BRANCH 71 74 ATOM 74 C UNK A 4 2.860 6.489 0.208 0.00 0.00 +0.088 A ATOM 75 C UNK A 4 3.872 5.536 0.080 0.00 0.00 +0.033 A ATOM 76 C UNK A 4 4.458 5.312 -1.169 0.00 0.00 +0.048 A ATOM 77 C UNK A 4 4.024 6.013 -2.299 0.00 0.00 +0.120 A ATOM 78 C UNK A 4 3.032 6.984 -2.160 0.00 0.00 +0.048 A ATOM 79 C UNK A 4 2.457 7.234 -0.909 0.00 0.00 +0.033 A BRANCH 77 80 ATOM 80 O UNK A 4 4.634 5.647 -3.467 0.00 0.00 -0.495 OA ATOM 81 C UNK A 4 4.260 6.372 -4.635 0.00 0.00 +0.277 C ENDBRANCH 77 80 ENDBRANCH 71 74 ENDBRANCH 67 69 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 6 61 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 83 ATOM 82 C TYR A 2 5.769 2.083 2.620 0.00 0.00 +0.234 C ATOM 83 N TRP A 3 6.268 1.246 3.584 0.00 0.00 -0.302 N ATOM 84 H TRP A 3 6.538 1.779 4.408 0.00 0.00 +0.150 HD ATOM 85 O TYR A 2 5.849 3.300 2.811 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 CA TYR A 2 5.319 1.512 1.262 0.00 0.00 +0.163 C BRANCH 86 88 ATOM 87 C UNK A 1 2.912 2.109 1.225 0.00 0.00 +0.234 C ATOM 88 N TYR A 2 4.170 2.223 0.668 0.00 0.00 -0.302 N ATOM 89 H TYR A 2 4.227 2.391 -0.322 0.00 0.00 +0.150 HD ATOM 90 O UNK A 1 2.735 2.162 2.439 0.00 0.00 -0.274 OA BRANCH 87 91 ATOM 91 C UNK A 1 1.727 2.004 0.222 0.00 0.00 +0.165 C BRANCH 91 93 ATOM 92 C UNK A 1 -0.085 3.647 0.698 0.00 0.00 +0.234 C ATOM 93 N UNK A 1 1.064 3.285 0.018 0.00 0.00 -0.302 N ATOM 94 H UNK A 1 1.367 3.888 -0.741 0.00 0.00 +0.150 HD ATOM 95 O UNK A 1 -0.485 3.066 1.699 0.00 0.00 -0.274 OA BRANCH 92 96 ATOM 96 C UNK A 1 -0.800 4.842 0.039 0.00 0.00 +0.159 C BRANCH 96 97 ATOM 97 N UNK A 1 -1.028 4.470 -1.355 0.00 0.00 -0.302 N ATOM 98 H UNK A 1 -1.478 3.582 -1.542 0.00 0.00 +0.150 HD ATOM 99 C UNK A 1 -1.039 5.380 -2.390 0.00 0.00 +0.234 C ATOM 100 O UNK A 1 -0.676 6.543 -2.241 0.00 0.00 -0.274 OA BRANCH 99 101 ATOM 101 C UNK A 1 -1.349 4.735 -3.766 0.00 0.00 +0.163 C BRANCH 101 102 ATOM 102 N UNK A 1 -2.147 3.504 -3.629 0.00 0.00 -0.302 N ATOM 103 H UNK A 1 -1.667 2.607 -3.688 0.00 0.00 +0.150 HD ATOM 104 C UNK A 1 -3.496 3.500 -3.350 0.00 0.00 +0.236 C ATOM 105 O UNK A 1 -4.115 4.529 -3.080 0.00 0.00 -0.274 OA BRANCH 104 106 ATOM 106 C UNK A 1 -4.160 2.105 -3.388 0.00 0.00 +0.187 C BRANCH 106 107 ATOM 107 N UNK A 1 -5.501 2.223 -2.822 0.00 0.00 -0.300 N ATOM 108 H UNK A 1 -6.028 3.041 -3.119 0.00 0.00 +0.150 HD ATOM 109 C UNK A 1 -6.148 1.180 -2.204 0.00 0.00 +0.234 C ATOM 110 O UNK A 1 -5.609 0.097 -1.965 0.00 0.00 -0.274 OA BRANCH 109 111 ATOM 111 C UNK A 1 -7.655 1.423 -1.985 0.00 0.00 +0.159 C BRANCH 111 112 ATOM 112 N UNK A 1 -8.337 0.521 -2.911 0.00 0.00 -0.304 N ATOM 113 H UNK A 1 -8.347 -0.457 -2.647 0.00 0.00 +0.149 HD ATOM 114 C UNK A 0 -8.367 0.802 -4.258 0.00 0.00 +0.211 C ATOM 115 O UNK A 0 -7.853 1.799 -4.755 0.00 0.00 -0.276 OA ATOM 116 C UNK A 0 -9.047 -0.254 -5.088 0.00 0.00 +0.109 C ENDBRANCH 111 112 BRANCH 111 117 ATOM 117 C UNK A 1 -8.027 1.131 -0.527 0.00 0.00 +0.034 C BRANCH 117 118 ATOM 118 C UNK A 1 -9.449 1.535 -0.082 0.00 0.00 -0.015 C ATOM 119 C UNK A 1 -9.752 3.011 -0.333 0.00 0.00 +0.007 C ATOM 120 C UNK A 1 -10.537 0.651 -0.689 0.00 0.00 +0.007 C ENDBRANCH 117 118 ENDBRANCH 111 117 ENDBRANCH 109 111 ENDBRANCH 106 107 BRANCH 106 121 ATOM 121 C UNK A 1 -4.183 1.577 -4.844 0.00 0.00 +0.141 C ATOM 122 C UNK A 1 -4.484 0.086 -4.949 0.00 0.00 +0.040 C BRANCH 121 123 ATOM 123 O UNK A 1 -5.142 2.292 -5.638 0.00 0.00 -0.390 OA ATOM 124 H UNK A 1 -6.038 2.111 -5.276 0.00 0.00 +0.210 HD ENDBRANCH 121 123 ENDBRANCH 106 121 ENDBRANCH 104 106 ENDBRANCH 101 102 BRANCH 101 125 ATOM 125 C UNK A 1 -1.947 5.747 -4.759 0.00 0.00 +0.067 C BRANCH 125 126 ATOM 126 C UNK A 1 -0.893 6.416 -5.617 0.00 0.00 -0.045 A ATOM 127 C UNK A 1 -0.425 5.790 -6.779 0.00 0.00 +0.004 A ATOM 128 C UNK A 1 0.540 6.407 -7.578 0.00 0.00 +0.000 A ATOM 129 C UNK A 1 1.039 7.660 -7.224 0.00 0.00 +0.000 A ATOM 130 C UNK A 1 0.586 8.287 -6.066 0.00 0.00 +0.000 A ATOM 131 C UNK A 1 -0.373 7.668 -5.264 0.00 0.00 +0.004 A ENDBRANCH 125 126 ENDBRANCH 101 125 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 132 ATOM 132 C UNK A 1 -2.077 5.307 0.743 0.00 0.00 +0.032 C BRANCH 132 133 ATOM 133 C UNK A 1 -3.249 4.318 0.712 0.00 0.00 +0.004 C BRANCH 133 134 ATOM 134 C UNK A 1 -4.527 4.995 1.223 0.00 0.00 +0.019 C BRANCH 134 135 ATOM 135 C UNK A 1 -5.711 4.038 1.291 0.00 0.00 +0.104 C BRANCH 135 137 ATOM 136 C UNK A 1 -6.798 2.688 3.040 0.00 0.00 +0.239 C ATOM 137 N UNK A 1 -5.660 3.196 2.469 0.00 0.00 -0.312 N ATOM 138 H UNK A 1 -4.763 2.825 2.765 0.00 0.00 +0.149 HD ATOM 139 O UNK A 1 -7.929 2.893 2.613 0.00 0.00 -0.271 OA BRANCH 136 141 ATOM 140 C UNK A 1 -5.587 1.997 5.089 0.00 0.00 +0.017 C ATOM 141 C UNK A 1 -6.570 1.774 4.200 0.00 0.00 +0.004 C ATOM 142 C UNK A 1 -7.554 0.654 4.336 0.00 0.00 +0.048 C ENDBRANCH 136 141 ENDBRANCH 135 137 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 132 133 ENDBRANCH 96 132 ENDBRANCH 92 96 ENDBRANCH 91 93 BRANCH 91 143 ATOM 143 C UNK A 1 2.122 1.380 -1.136 0.00 0.00 +0.086 C BRANCH 143 144 ATOM 144 C UNK A 1 0.983 1.083 -2.058 0.00 0.00 +0.038 A ATOM 145 N UNK A 1 1.170 0.821 -3.398 0.00 0.00 -0.348 N ATOM 146 H UNK A 1 2.054 0.762 -3.887 0.00 0.00 +0.166 HD ATOM 147 C UNK A 1 -0.062 0.639 -3.962 0.00 0.00 +0.196 A ATOM 148 N UNK A 1 -1.022 0.797 -3.075 0.00 0.00 -0.244 NA ATOM 149 C UNK A 1 -0.382 0.985 -1.876 0.00 0.00 +0.133 A ENDBRANCH 143 144 ENDBRANCH 91 143 ENDBRANCH 87 91 ENDBRANCH 86 88 BRANCH 86 150 ATOM 150 CB TYR A 2 6.508 1.631 0.281 0.00 0.00 +0.067 C BRANCH 150 151 ATOM 151 CG TYR A 2 7.581 0.577 0.395 0.00 0.00 -0.045 A ATOM 152 CD2 TYR A 2 8.912 0.956 0.621 0.00 0.00 +0.007 A ATOM 153 CE2 TYR A 2 9.927 -0.001 0.630 0.00 0.00 +0.045 A ATOM 154 CZ TYR A 2 9.614 -1.336 0.413 0.00 0.00 +0.117 A ATOM 155 CE1 TYR A 2 8.298 -1.736 0.207 0.00 0.00 +0.045 A ATOM 156 CD1 TYR A 2 7.283 -0.778 0.195 0.00 0.00 +0.007 A BRANCH 154 157 ATOM 157 OH TYR A 2 10.637 -2.236 0.423 0.00 0.00 -0.507 OA ATOM 158 HH TYR A 2 10.261 -3.130 0.338 0.00 0.00 +0.292 HD ENDBRANCH 154 157 ENDBRANCH 150 151 ENDBRANCH 86 150 ENDBRANCH 82 86 ENDBRANCH 1 83 BRANCH 1 159 ATOM 159 CB TRP A 3 7.196 -0.994 4.095 0.00 0.00 +0.069 C BRANCH 159 160 ATOM 160 CG TRP A 3 7.031 -2.494 4.052 0.00 0.00 -0.020 A ATOM 161 CD2 TRP A 3 8.062 -3.431 3.700 0.00 0.00 +0.003 A ATOM 162 CE2 TRP A 3 7.522 -4.715 3.773 0.00 0.00 +0.047 A ATOM 163 CZ2 TRP A 3 8.255 -5.869 3.468 0.00 0.00 +0.026 A ATOM 164 CH2 TRP A 3 9.593 -5.710 3.100 0.00 0.00 +0.002 A ATOM 165 CZ3 TRP A 3 10.173 -4.447 3.048 0.00 0.00 +0.001 A ATOM 166 NE1 TRP A 3 6.228 -4.579 4.206 0.00 0.00 -0.360 N ATOM 167 HE1 TRP A 3 5.609 -5.352 4.408 0.00 0.00 +0.165 HD ATOM 168 CE3 TRP A 3 9.420 -3.303 3.342 0.00 0.00 +0.010 A ATOM 169 CD1 TRP A 3 5.924 -3.255 4.381 0.00 0.00 +0.087 A ENDBRANCH 159 160 ENDBRANCH 1 159 TORSDOF 67